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Ti5Cr3N8

Alexandria ALEX

Alex-ID: agm009368796 · Space group: R-3m (#166)

Basic Information

Formula
Ti5Cr3N8
Alex-ID
agm009368796
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.76
ų
Cell a
5.9039
Å
Cell b
5.9039
Å
Cell c
5.9039
Å
α angle
60.99
°
β angle
60.99
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Cr3N8
Ti
5.00 · 31.3%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.4110
eV/atom
Corrected total energy
-154.5402
eV
Raw total energy
-154.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
6.1124
Total magnetisation
4.5737
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

CrN TiN

Computed at

2024-08-08 03:05:49.110042

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009368796).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009368796
data_agm009368796
_cell_length_a     5.90392
_cell_length_b     5.90392
_cell_length_c     5.90392
_cell_angle_alpha  60.99166
_cell_angle_beta   60.99166
_cell_angle_gamma  60.99166
_cell_volume       148.76492
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Ti5 Ti 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  N1 N 0.24985 0.24985 0.75365 1.00000
  N2 N 0.75365 0.24985 0.24985 1.00000
  N3 N 0.24985 0.75365 0.24985 1.00000
  N4 N 0.75283 0.75283 0.75283 1.00000
  N5 N 0.75015 0.75015 0.24635 1.00000
  N6 N 0.24635 0.75015 0.75015 1.00000
  N7 N 0.75015 0.24635 0.75015 1.00000
  N8 N 0.24717 0.24717 0.24717 1.00000
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